Stereochemical expression of ns2 electron pairs in metal halide perovskites

Y Fu, S **, XY Zhu - Nature Reviews Chemistry, 2021‏ - nature.com
Metal halide perovskites (MHPs) are characterized as strongly anharmonic and dynamic
lattices. While there is a consensus on the solvation-like polarization effect in these …

Understanding Electron–Phonon Interactions in 3D Lead Halide Perovskites from the Stereochemical Expression of 6s2 Lone Pairs

X Huang, X Li, Y Tao, S Guo, J Gu… - Journal of the …, 2022‏ - ACS Publications
The electron–phonon (e–ph) interaction in lead halide perovskites (LHPs) plays a role in a
variety of physical phenomena. Unveiling how the local lattice distortion responds to charge …

The underappreciated lone pair in halide perovskites underpins their unusual properties

DH Fabini, R Seshadri, MG Kanatzidis - MRS Bulletin, 2020‏ - cambridge.org
The presence of 6s2 (5s2) lone-pair electrons on the B-site Pb (Sn) in all-inorganic and
hybrid halide ABX3 perovskites distinguishes these materials from the familiar tetrahedral …

Stereochemically active lone pairs and nonlinear optical properties of two-dimensional multilayered tin and germanium iodide perovskites

X Li, Y Guan, X Li, Y Fu - Journal of the American Chemical …, 2022‏ - ACS Publications
Two-dimensional (2D) metal halide perovskites are promising tunable semiconductors.
Previous studies have focused on Pb-based structures, whereas the multilayered Sn-and Ge …

Correlating Photophysical Properties with Stereochemical Expression of 6s2 Lone Pairs in Two‐dimensional Lead Halide Perovskites

J Gu, Y Tao, T Fu, S Guo, X Jiang… - Angewandte Chemie …, 2023‏ - Wiley Online Library
Abstract Two‐dimensional (2D) lead halide perovskites (LHPs) have shown great promises
for light‐emitting applications and excitonic devices. Fulfilling these promises demands an in …

A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

L Celestine, R Zosiamliana, S Gurung… - Advanced Theory …, 2024‏ - Wiley Online Library
By means of the study of the first principles within the framework of density functional theory,
the inorganic metal halide perovskite CsGeX3 (X= Cl, Br, and I) is thoroughly investigated for …

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites

AC Dias, MP Lima, JLF Da Silva - The Journal of Physical …, 2021‏ - ACS Publications
Lead-free all-inorganic perovskites have been widely investigated as alternative materials to
replace organic lead-based perovskites in solar cells. Although thousands of studies have …

First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl3 (X = Rb/Cs): Promising compounds for green energy …

D Behera, M Boudjelal, M Batouche… - … Journal of Quantum …, 2024‏ - Wiley Online Library
This study employed density functional theory (DFT) embedded in Wien2K code to evaluate
the physical features of the XGeCl3 (X= Rb/Cs) cubic halide perovskites. The structural …

Stabilization of metastable halide perovskite lattices in the 2D limit

Y Fu - Advanced Materials, 2022‏ - Wiley Online Library
Metal halide perovskites constitute a new class of semiconductors that are structurally
tailorable, exhibiting rich structural polymorphs. In this perspective, the polymorphism in lead …

Lone-pair stereochemistry induces ferroelectric distortion and the Rashba effect in inorganic halide perovskites

MW Swift, JL Lyons - Chemistry of Materials, 2023‏ - ACS Publications
The lone-pair s states of germanium, tin, and lead underlie many of the unconventional
properties of inorganic metal halide perovskites. Dynamic stereochemical expression of the …